BioLiP

PDB

BioLiP

PDB CCD ID:

Y9H

Number of entries in BioLiP:

Chemical formula:

C17 H19 F N4

InChI:

InChI=1S/C17H19FN4/c18-9-5-13-6-10-21(11-7-13)16-8-12-22-15-4-2-1-3-14(15)19-17(22)20-16/h1-4,8,12-13H,5-7,9-11H2

InChIKey:

DWSFKWXDRBTTCG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FCCC1CCN(CC1)c2ccn3c(n2)nc4ccccc34
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)nc3n2ccc(n3)N4CCC(CC4)CCF
ACDLabs 12.01	FCCC1CCN(CC1)c1nc2nc3ccccc3n2cc1

Name:

(5S)-2-[4-(2-fluoroethyl)piperidin-1-yl]pyrimido[1,2-a]benzimidazole

ChEMBL:

CHEMBL3546238

ZINC:

ZINC000096923150

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).